N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C31H51N3O3S — CID 142142429

About N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142429) has the molecular formula C31H51N3O3S and a molecular weight of 545.83 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142429
• Molecular Formula: C31H51N3O3S
• Molecular Weight: 545.83 g/mol
• Exact Mass: 545.37
• IUPAC Name: N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CCSC(C)(C)CC(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
• InChI: InChI=1S/C31H51N3O3S/c1-7-38-31(5,6)19-28(36)32-25(17-22-13-9-8-10-14-22)27(35)21-34-20-24-16-12-11-15-23(24)18-26(34)29(37)33-30(2,3)4/h8-10,13-14,23-27,35H,7,11-12,15-21H2,1-6H3,(H,32,36)(H,33,37)
• InChIKey: WPOFYXBBIWKGLV-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.83
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142429) is N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CCSC(C)(C)CC(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.

What is the InChIKey of N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WPOFYXBBIWKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O3S/c1-7-38-31(5,6)19-28(36)32-25(17-22-13-9-8-10-14-22)27(35)21-34-20-24-16-12-11-15-23(24)18-26(34)29(37)33-30(2,3)4/h8-10,13-14,23-27,35H,7,11-12,15-21H2,1-6H3,(H,32,36)(H,33,37).

What are the key properties of N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 545.83 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[(3-ethylsulfanyl-3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).